About tert-butyl N-[(2S)-1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate
tert-butyl N-[(2S)-1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 90200390) has the molecular formula C20H22BrF3N4O4
and a molecular weight of 519.32 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(2S)-1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate |
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| PubChem CID | 90200390 |
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| Molecular Formula | C20H22BrF3N4O4 |
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| Molecular Weight | 519.32 g/mol |
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| Exact Mass | 518.08 |
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| IUPAC Name | tert-butyl N-[(2S)-1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate |
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| SMILES | C[C@H](NC(=O)OC(C)(C)C)C(=O)Nn1ccc(Br)c1C(=O)Nc1cccc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C20H22BrF3N4O4/c1-11(25-18(31)32-19(2,3)4)16(29)27-28-9-8-14(21)15(28)17(30)26-13-7-5-6-12(10-13)20(22,23)24/h5-11H,1-4H3,(H,25,31)(H,26,30)(H,27,29)/t11-/m0/s1 |
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| InChIKey | IPSPFBKZDDEXLU-NSHDSACASA-N |
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| XLogP | 4.51 |
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| TPSA | 101.46 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.32 |
| LogP ≤ 5 | 4.51 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(2S)-1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate (CID 90200390) is tert-butyl N-[(2S)-1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nn1ccc(Br)c1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is IPSPFBKZDDEXLU-NSHDSACASA-N. The full InChI is InChI=1S/C20H22BrF3N4O4/c1-11(25-18(31)32-19(2,3)4)16(29)27-28-9-8-14(21)15(28)17(30)26-13-7-5-6-12(10-13)20(22,23)24/h5-11H,1-4H3,(H,25,31)(H,26,30)(H,27,29)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 519.32 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[3-bromo-2-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90200390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).